Pentadeca-5,7-dien-9,11,13-triynal

Details

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Internal ID a3f4a55a-6f77-44b0-a7f8-3081c8922c66
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
IUPAC Name pentadeca-5,7-dien-9,11,13-triynal
SMILES (Canonical) CC#CC#CC#CC=CC=CCCCC=O
SMILES (Isomeric) CC#CC#CC#CC=CC=CCCCC=O
InChI InChI=1S/C15H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-11,15H,12-14H2,1H3
InChI Key JEDFTXRPBCYSRQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H14O
Molecular Weight 210.27 g/mol
Exact Mass 210.104465066 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pentadeca-5,7-dien-9,11,13-triynal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 + 0.7773 77.73%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Plasma membrane 0.3956 39.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8082 80.82%
OATP1B3 inhibitior + 0.9483 94.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9185 91.85%
P-glycoprotein inhibitior - 0.9569 95.69%
P-glycoprotein substrate - 0.8136 81.36%
CYP3A4 substrate + 0.5180 51.80%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.8191 81.91%
CYP3A4 inhibition - 0.9352 93.52%
CYP2C9 inhibition - 0.8943 89.43%
CYP2C19 inhibition - 0.9131 91.31%
CYP2D6 inhibition - 0.9725 97.25%
CYP1A2 inhibition + 0.5119 51.19%
CYP2C8 inhibition - 0.9271 92.71%
CYP inhibitory promiscuity - 0.7485 74.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.5337 53.37%
Eye corrosion + 0.9936 99.36%
Eye irritation - 0.5000 50.00%
Skin irritation + 0.8571 85.71%
Skin corrosion + 0.6570 65.70%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5832 58.32%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5412 54.12%
skin sensitisation + 0.8403 84.03%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.8070 80.70%
Acute Oral Toxicity (c) III 0.8425 84.25%
Estrogen receptor binding - 0.7221 72.21%
Androgen receptor binding - 0.5565 55.65%
Thyroid receptor binding - 0.5812 58.12%
Glucocorticoid receptor binding - 0.7278 72.78%
Aromatase binding + 0.5389 53.89%
PPAR gamma - 0.6097 60.97%
Honey bee toxicity - 0.8625 86.25%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.7145 71.45%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.45% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.65% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 82.08% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.96% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.48% 89.34%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 81.07% 98.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.74% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Centaurea pullata
Volutaria muricata

Cross-Links

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PubChem 85626930
LOTUS LTS0170305
wikiData Q105125991